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[ CAS No. 185017-72-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 185017-72-5
Chemical Structure| 185017-72-5
Chemical Structure| 185017-72-5
Structure of 185017-72-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 185017-72-5 ]

CAS No. :185017-72-5 MDL No. :MFCD03095218
Formula : C6H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :JVDQYSIJBRTRMS-UHFFFAOYSA-N
M.W : 206.47 Pubchem ID :2734418
Synonyms :

Calculated chemistry of [ 185017-72-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.91
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0749 mg/ml ; 0.000363 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.305 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0268 mg/ml ; 0.00013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 185017-72-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 185017-72-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 185017-72-5 ]
  • Downstream synthetic route of [ 185017-72-5 ]

[ 185017-72-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 56057-19-3 ]
  • [ 185017-72-5 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 1996, vol. 32, # 10, p. 1173 - 1177
  • 2
  • [ 39745-40-9 ]
  • [ 185017-72-5 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 1996, vol. 32, # 10, p. 1173 - 1177
  • 3
  • [ 185017-72-5 ]
  • [ 1214334-70-9 ]
Reference: [1] Patent: WO2011/48525, 2011, A1,
[2] Patent: WO2017/31325, 2017, A1,
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